LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box

units		lj
atom_style  charge

read_data data.NaCl
  orthogonal box = (0 0 0) to (1 1 1)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  8 atoms

replicate 8 8 8
  orthogonal box = (0 0 0) to (8 8 8)
  1 by 1 by 1 MPI processor grid
  4096 atoms
  Time spent = 0.000253677 secs

velocity	all create 1.5 49893

neighbor	1.0 bin
neigh_modify	delay 0

fix             1 all nve

# LAMMPS computes pairwise and long-range Coulombics

#pair_style      coul/long 3.0
#pair_coeff      * *
#kspace_style    pppm 1.0e-3

# Scafacos computes entire long-range Coulombics
# use dummy pair style to perform atom sorting

pair_style	zero 1.0
pair_coeff	* *

#fix		2 all scafacos p3m tolerance field 0.001

kspace_style    scafacos p3m 0.001
#kspace_style    scafacos tolerance field

timestep	0.005
thermo          10

run		100
Setting up ScaFaCoS with solver p3m ...
WARNING: Virial computation for P3M not available (src/SCAFACOS/scafacos.cpp:104)
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.813 | 5.813 | 5.813 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          1.5   -1.7475752            0    0.5018755     11.99707 
      10    1.5000018   -1.7475779            0   0.50187548    11.997085 
      20    1.4999833   -1.7475525            0    0.5018731    11.996936 
      30    1.4999006   -1.7474414            0    0.5018603    11.996276 
      40      1.49973   -1.7471989            0   0.50184695    11.994911 
      50    1.4995292   -1.7469064            0   0.50183822    11.993305 
      60      1.49954   -1.7469273            0   0.50183355    11.993391 
      70    1.5003599   -1.7481583            0   0.50183215    11.999949 
      80    1.5032409    -1.752478            0   0.50183276    12.022991 
      90    1.5107445   -1.7637257            0   0.50183781    12.083005 
     100    1.5291568   -1.7913136            0   0.50186158    12.230268 
Loop time of 2.98552 on 1 procs for 100 steps with 4096 atoms

Performance: 14469.821 tau/day, 33.495 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0003686  | 0.0003686  | 0.0003686  |   0.0 |  0.01
Kspace  | 2.9749     | 2.9749     | 2.9749     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0049963  | 0.0049963  | 0.0049963  |   0.0 |  0.17
Output  | 0.00027728 | 0.00027728 | 0.00027728 |   0.0 |  0.01
Modify  | 0.0031269  | 0.0031269  | 0.0031269  |   0.0 |  0.10
Other   |            | 0.001828   |            |       |  0.06

Nlocal:    4096 ave 4096 max 4096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9728 ave 9728 max 9728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    524288 ave 524288 max 524288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03
